[(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C38H62O10 — CID 163058130

About [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 163058130) has the molecular formula C38H62O10 and a molecular weight of 678.90 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• PubChem CID: 163058130
• Molecular Formula: C38H62O10
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.43
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)CO)[C@@H](O)C[C@@]3(C)[C@H]5C[C@H](O)[C@@H]4C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C38H62O10/c1-20(17-39)9-8-10-21(2)28-24(43)16-36(7)26-15-23(42)32-34(4,5)27(11-12-38(32)19-37(26,38)14-13-35(28,36)6)48-33-31(46-22(3)41)30(45)29(44)25(18-40)47-33/h9,21,23-33,39-40,42-45H,8,10-19H2,1-7H3/b20-9+/t21-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,33+,35-,36+,37+,38-/m1/s1
• InChIKey: HTFXGXDOSNTRNI-CMQHKDTBSA-N
• XLogP: 3.48
• TPSA: 166.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.90
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 163058130) is [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(\C)CO)[C@@H](O)C[C@@]3(C)[C@H]5C[C@H](O)[C@@H]4C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

The InChIKey is HTFXGXDOSNTRNI-CMQHKDTBSA-N. The full InChI is InChI=1S/C38H62O10/c1-20(17-39)9-8-10-21(2)28-24(43)16-36(7)26-15-23(42)32-34(4,5)27(11-12-38(32)19-37(26,38)14-13-35(28,36)6)48-33-31(46-22(3)41)30(45)29(44)25(18-40)47-33/h9,21,23-33,39-40,42-45H,8,10-19H2,1-7H3/b20-9+/t21-,23+,24+,25-,26-,27+,28+,29-,30+,31-,32-,33+,35-,36+,37+,38-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?

[(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 678.90 g/mol, XLogP of 3.48, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8S,9S,11R,12S,14S,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 163058130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).